CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18393 (7005)

Formula C₁₀H₈O₃

MW 176.17

InChIKey USWUTUCXLQBQCG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 22

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.69

logP 1.9566

PSA 60.69

MR 50.017

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -89.48371

PM7_Total_Energy_ev -2221.91394

PM7_Electronic_Energy_ev -11617.62192

PM7_Dipole_Debye 1.00687

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.441

PM7_LUMO_Energy_ev -0.636

PM7_COSMO_Area_square_ang 191.74

PM7_COSMO_Volue_cubic_ang 197.18

PM7_Electron_Affinity_ev 0.636

PM7_Ionization_Energy_ev 8.441

PM7_Energy_Gap_ev 7.805

PM7_Global_Hardness_ev 3.9025

PM7_Global_Softness_ev 0.25624599615631005

PM7_Chemical_Potential_ev -4.5385

PM7_Electronigativity_ev 4.5385

PM7_Back_Donation_Energy_ev -0.975625

PM7_Electrophilicity_ev 2.6390752402306212

OPENEYE_Name naphthalene-1,3,8-triol

SMILES c1cc2cc(cc(c2c(c1)O)O)O

Canonical_SMILES Oc1cc(O)c2c(c1)cccc2O

InChI 1/C10H8O3/c11-7-4-6-2-1-3-8(12)10(6)9(13)5-7/h1-5,11-13H

InChI_3D 1S/C10H8O3/c11-7-4-6-2-1-3-8(12)10(6)9(13)5-7/h1-5,11-13H

AuxInfo 1/0/N:1,2,3,4,5,6,9,8,10,7,12,11,13/rA:21nCCCCCCCCCCOOOHHHHHHHH/rB:d1;s1;;;s2d4;s6;d3s7;s4d5;s5d7;s8;s9;s10;s1;s2;s3;s4;s5;s11;s12;s13;/rC:0,1.0057,0;.8679,1.5135,0;;2.6012,1.5124,0;3.4748,.0022,0;1.7358,1.0057,0;1.7371,0,0;.8679,-.4978,0;3.4735,1.0079,0;2.6038,-.4989,0;.8676,-1.4978,0;4.3394,1.5081,0;2.6037,-1.4989,0;-.4337,1.2544,0;.8679,2.0135,0;-.4327,-.2506,0;2.5999,2.0124,0;3.9078,-.2479,0;1.3005,-1.7479,0;4.3393,2.0081,0;3.0367,-1.749,0;

Duplicates ChEBI18393

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18393.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18393.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18393.sdf

Formula	C₁₀H₈O₃
MW	176.17
InChIKey	USWUTUCXLQBQCG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	22
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.69
logP	1.9566
PSA	60.69
MR	50.017
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-89.48371
PM7_Total_Energy_ev	-2221.91394
PM7_Electronic_Energy_ev	-11617.62192
PM7_Dipole_Debye	1.00687
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.441
PM7_LUMO_Energy_ev	-0.636
PM7_COSMO_Area_square_ang	191.74
PM7_COSMO_Volue_cubic_ang	197.18
PM7_Electron_Affinity_ev	0.636
PM7_Ionization_Energy_ev	8.441
PM7_Energy_Gap_ev	7.805
PM7_Global_Hardness_ev	3.9025
PM7_Global_Softness_ev	0.25624599615631005
PM7_Chemical_Potential_ev	-4.5385
PM7_Electronigativity_ev	4.5385
PM7_Back_Donation_Energy_ev	-0.975625
PM7_Electrophilicity_ev	2.6390752402306212
OPENEYE_Name	naphthalene-1,3,8-triol
SMILES	c1cc2cc(cc(c2c(c1)O)O)O
Canonical_SMILES	Oc1cc(O)c2c(c1)cccc2O
InChI	1/C10H8O3/c11-7-4-6-2-1-3-8(12)10(6)9(13)5-7/h1-5,11-13H
InChI_3D	1S/C10H8O3/c11-7-4-6-2-1-3-8(12)10(6)9(13)5-7/h1-5,11-13H
AuxInfo	1/0/N:1,2,3,4,5,6,9,8,10,7,12,11,13/rA:21nCCCCCCCCCCOOOHHHHHHHH/rB:d1;s1;;;s2d4;s6;d3s7;s4d5;s5d7;s8;s9;s10;s1;s2;s3;s4;s5;s11;s12;s13;/rC:0,1.0057,0;.8679,1.5135,0;;2.6012,1.5124,0;3.4748,.0022,0;1.7358,1.0057,0;1.7371,0,0;.8679,-.4978,0;3.4735,1.0079,0;2.6038,-.4989,0;.8676,-1.4978,0;4.3394,1.5081,0;2.6037,-1.4989,0;-.4337,1.2544,0;.8679,2.0135,0;-.4327,-.2506,0;2.5999,2.0124,0;3.9078,-.2479,0;1.3005,-1.7479,0;4.3393,2.0081,0;3.0367,-1.749,0;
Duplicates	ChEBI18393
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18393.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18393.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18393.sdf